(E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one

C28H31NO5P2 — CID 59962426

About (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one

(E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one (PubChem CID 59962426) has the molecular formula C28H31NO5P2 and a molecular weight of 523.51 g/mol. Its IUPAC name is (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 59962426
• Molecular Formula: C28H31NO5P2
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.17
• IUPAC Name: (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
• SMILES: O=C(/C(=C/c1ccc(OCCN2CCCCC2)cc1)c1ccc(OP)cc1)c1ccc(OP)cc1O
• InChI: InChI=1S/C28H31NO5P2/c30-27-19-24(34-36)12-13-25(27)28(31)26(21-6-10-23(33-35)11-7-21)18-20-4-8-22(9-5-20)32-17-16-29-14-2-1-3-15-29/h4-13,18-19,30H,1-3,14-17,35-36H2/b26-18+
• InChIKey: UAPUYPIRNFGLIU-NLRVBDNBSA-N
• XLogP: 6.02
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one (CID 59962426) is (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one is O=C(/C(=C/c1ccc(OCCN2CCCCC2)cc1)c1ccc(OP)cc1)c1ccc(OP)cc1O.

What is the InChIKey of (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The InChIKey is UAPUYPIRNFGLIU-NLRVBDNBSA-N. The full InChI is InChI=1S/C28H31NO5P2/c30-27-19-24(34-36)12-13-25(27)28(31)26(21-6-10-23(33-35)11-7-21)18-20-4-8-22(9-5-20)32-17-16-29-14-2-1-3-15-29/h4-13,18-19,30H,1-3,14-17,35-36H2/b26-18+.

What are the key properties of (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

(E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 523.51 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 59962426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).